Application of non-equilibrium molecular dynamics simulations to calculate nanoconfined fluid velocity profiles

• Grant number: 19/04681-9
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: April 01, 2019
• End date: March 11, 2020
• Field of knowledge: Engineering - Chemical Engineering
• Principal Investigator: Luís Fernando Mercier Franco
• Grantee: Giovane Oliveira de Carvalho
• Host Institution: Faculdade de Engenharia Química (FEQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated research grant: 18/02713-8 - Molecular dynamics of confined fluids: equilibrium and transport properties, AP.JP

Abstract

The nanoflow of confined fluids has singular features that preclude a direct application of the models commonly applied to flows of unconfined fluids. Through non-equilibrium molecular dynamics simulations, available nowadays in open codes such as LAMMPS, the velocity profiles of a fluid confined between crystalline nanowalls can be calculated. This sort of simulation can help us to elucidate the influence of the interaction potential between the atoms of the confining material and the fluid particles on the velocity profiles. In this project, the response in terms of the momentum transfer for a hypothetical Lennard-Jones fluid confined by nanowalls composed by face cubic centered crystals will be investigated. The top crystalline wall will be pulled at a constant speed in a parallel direction to the confinement whereas the bottom crystalline wall will be pulled at the same speed but to an opposite direction.